4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride

C19H14ClN5O3 — CID 87279391

IUPAC4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride
SMILESNc1cc[n+](-c2c([N+](=O)[O-])c(=O)n(-c3ccccc3)c3ncccc23)cc1.[Cl-]
InChIInChI=1S/C19H13N5O3.ClH/c20-13-8-11-22(12-9-13)16-15-7-4-10-21-18(15)23(14-5-2-1-3-6-14)19(25)17(16)24(26)27;/h1-12,20H;1H
InChIKeyGOHQLGAIGZQJGF-UHFFFAOYSA-N
MW395.81 g/mol
LogP-0.84
Rot. Bonds3

About 4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride

4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride (PubChem CID 87279391) has the molecular formula C19H14ClN5O3 and a molecular weight of 395.81 g/mol. Its IUPAC name is 4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride.

Molecular Properties

Compound Name4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride
PubChem CID87279391
Molecular FormulaC19H14ClN5O3
Molecular Weight395.81 g/mol
Exact Mass395.08
IUPAC Name4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride
SMILESNc1cc[n+](-c2c([N+](=O)[O-])c(=O)n(-c3ccccc3)c3ncccc23)cc1.[Cl-]
InChIInChI=1S/C19H13N5O3.ClH/c20-13-8-11-22(12-9-13)16-15-7-4-10-21-18(15)23(14-5-2-1-3-6-14)19(25)17(16)24(26)27;/h1-12,20H;1H
InChIKeyGOHQLGAIGZQJGF-UHFFFAOYSA-N
XLogP-0.84
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride?
The IUPAC name of 4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride (CID 87279391) is 4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride.
What is the SMILES notation for 4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride?
The canonical SMILES for 4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride is Nc1cc[n+](-c2c([N+](=O)[O-])c(=O)n(-c3ccccc3)c3ncccc23)cc1.[Cl-].
What is the InChIKey of 4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride?
The InChIKey is GOHQLGAIGZQJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3.ClH/c20-13-8-11-22(12-9-13)16-15-7-4-10-21-18(15)23(14-5-2-1-3-6-14)19(25)17(16)24(26)27;/h1-12,20H;1H.
What are the key properties of 4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride?
4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride has a molecular weight of 395.81 g/mol, XLogP of -0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride is sourced from PubChem (CID 87279391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).